ChemSpider 2D Image | N~6~-Cycloheptyl-N~2~-(3-fluoro-4-methoxyphenyl)-N~2~,N~4~-dimethyl-N~4~-(1-methyl-1,4-dihydro-4-pyridinyl)-1,3,5-triazine-2,4,6-triamine | C25H34FN7O

N6-Cycloheptyl-N2-(3-fluoro-4-methoxyphenyl)-N2,N4-dimethyl-N4-(1-methyl-1,4-dihydro-4-pyridinyl)-1,3,5-triazine-2,4,6-triamine

  • Molecular FormulaC25H34FN7O
  • Average mass467.582 Da
  • Monoisotopic mass467.280884 Da
  • ChemSpider ID8429514

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,5-Triazine-2,4,6-triamine, N6-cycloheptyl-N2-(1,4-dihydro-1-methyl-4-pyridinyl)-N4-(3-fluoro-4-methoxyphenyl)-N2,N4-dimethyl- [ACD/Index Name]
N6-Cycloheptyl-N2-(3-fluor-4-methoxyphenyl)-N2,N4-dimethyl-N4-(1-methyl-1,4-dihydro-4-pyridinyl)-1,3,5-triazin-2,4,6-triamin [German] [ACD/IUPAC Name]
N6-Cycloheptyl-N2-(3-fluoro-4-methoxyphenyl)-N2,N4-dimethyl-N4-(1-methyl-1,4-dihydro-4-pyridinyl)-1,3,5-triazine-2,4,6-triamine [ACD/IUPAC Name]
N6-Cycloheptyl-N2-(3-fluoro-4-méthoxyphényl)-N2,N4-diméthyl-N4-(1-méthyl-1,4-dihydro-4-pyridinyl)-1,3,5-triazine-2,4,6-triamine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 651.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 347.8±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 134.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 45.85
ACD/KOC (pH 5.5): 426.83
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 101.99
ACD/KOC (pH 7.4): 949.40
Polar Surface Area: 70 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 379.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002024
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015042 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  -11.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9931
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5556  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2338  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5674
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1064
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 19.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  1.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.5757 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.905 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.22E+005
      Log Koc:  5.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.243 (BCF = 1748)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+010  hours   (1.207E+009 days)
    Half-Life from Model Lake :  3.16E+011  hours   (1.317E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.87e-005       0.688        1000       
   Water     0.597           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.9            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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